B LATTICE,NONEQUIV.ATOMS 2 140 I4/mcm MODE OF CALC=RELA unit=bohr 12.887932 12.887932 10.506877 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16100000 Y=0.66100000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.83900000 Y=0.33900000 Z=0.00000000 -2: X=0.33900000 Y=0.16100000 Z=0.00000000 -2: X=0.66100000 Y=0.83900000 Z=0.00000000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000